2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 225180
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCc1cnccc1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCc1cccnc1)OC
• InChI: InChI=1S/C15H17N3O4/c1-22-14-8-18(12(10-19)5-13(14)20)9-15(21)17-7-11-3-2-4-16-6-11/h2-6,8,19H,7,9-10H2,1H3,(H,17,21)
• InChIKey: BHSXSZJDHGMLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164281090
• PubChem CID: 56723739

理论计算性质

• Acid pKa: 14.536994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9930557
• LogD (pH = 7.4): -0.92153096
• Log P: -0.9205172
• 摩尔折射率: 82.2517 cm^3
• 极化性: 30.412962 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds